Skip to content

Refactor MMFF CUDA kernels for typed instantiation - #307

Open
scal444 wants to merge 1 commit into
NVIDIA-BioNeMo:mainfrom
scal444:codex/fp32-01-mmff-kernels
Open

Refactor MMFF CUDA kernels for typed instantiation#307
scal444 wants to merge 1 commit into
NVIDIA-BioNeMo:mainfrom
scal444:codex/fp32-01-mmff-kernels

Conversation

@scal444

@scal444 scal444 commented Sep 14, 2026

Copy link
Copy Markdown
Collaborator

Summary

  • refactor the shared MMFF CUDA implementation and launch internals to use a scalar template
  • instantiate and expose only the existing FP64 path in this PR
  • preserve current behavior and public interfaces
  • prepare a clean instantiation point for FP32 support in the next PR

This is PR 1 of the mixed-precision minimizer stack.

@greptile-apps

greptile-apps Bot commented Sep 14, 2026

Copy link
Copy Markdown
Contributor

RetriggerConfidence Score: 5/5

The PR appears safe to merge within its clarified scope as a behavior-preserving FP64 typed-instantiation refactor.

Findings

  1. P1 Float MMFF Path Removed
  2. P2 Float Path Lacks Tests

Summary

  • Templates MMFF contribution-pointer structures while retaining compatibility aliases for existing types.
  • Moves shared device implementation instantiation into an FP64 dispatch header.
  • Generalizes combined energy and gradient launch internals, but emits only the existing double-precision launchers.
  • Updates MMFF consumers to include the new dispatch header.

Reviews (3) · Last reviewed commit: "Refactor MMFF CUDA kernels for typed ins..."

Comment thread src/forcefields/mmff_kernels.h Outdated
@scal444
scal444 force-pushed the codex/fp32-01-mmff-kernels branch from 6339b7f to 55a56f0 Compare September 14, 2026 17:21
@scal444 scal444 changed the title Make MMFF CUDA kernels precision generic Refactor MMFF CUDA kernels for typed instantiation Sep 14, 2026
Comment thread src/forcefields/mmff_kernels.cu Outdated
@scal444
scal444 force-pushed the codex/fp32-01-mmff-kernels branch from 55a56f0 to 229c34c Compare September 14, 2026 17:28
@scal444
scal444 requested a review from evasnow1992 September 14, 2026 18:15
@scal444

scal444 commented Sep 14, 2026

Copy link
Copy Markdown
Collaborator Author

#266 PR 1

@evasnow1992 evasnow1992 left a comment

Copy link
Copy Markdown
Collaborator

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Changes look good to me.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants